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N atomsVatoms v
APF
Vunit cell
V
where Natoms is the number of atoms in the unit cell, Vatom is the volume of an
atom, and Vunit cell is the volume occupied by the unit cell. It can be proven
mathematically that for one-component structures, the most dense
arrangement of atoms has an APF of about 0.74. In reality, this number can
be higher due to specific intermolecular factors. For multiple-component
structures, the APF can exceed 0.74.
Nf
NC Ne
N NI
2
8
4
Atomic Radius:
It is supposed that all the atoms in a crystal have the same size and are
touching each other. Thus the atomic radius is the half distance between
the centers of two neighboring atoms (half the distance between nearest
neighbors is a crystal). Atomic radius is denoted by r and expressed in
terms of cube edge element a. Atomic radius can be calculated by
assuming that atoms are spheres in contact in crystal.
In case of a body centered cube, the atoms touch each other along the
diagonal of the cube as shown below
4r
3
a 3
and 2r
2
a 3
r
4
16r 2
a
3
2
4r 2 3a 2
AC 2 AB 2 BC 2
4r 2 a 2 a 2 2a 2
r2
2 2
a
16
or, r
2
a
a
4
2 2
a 2 8r 2
4 3
1 r
3
0
0
.
52
52
0
3
( 2r )
6
Thus the atoms are loosely packed. Polonium at a certain
temperature exhibits such structure.
AC 2 AB 2 BC 2 a 2 a 2 2a 2
AD 2 AC 2 CD 2 2a 2 a 2 3a 2
4r 2 3a 2
4r
a
3
a 3
and 2r
2
4 3
4 3 3
3 3
v 2 r 2 3 a
a
3
3 4
8
Volume of the unit cell V = a3
3 3
a
v
3
APF 8 3
68%
V
a
8
4r 2 a 2 a 2 2a 2
2
r
a
3
4
4 3 16 2 2 3
3
Volume of 4 atoms, v 4 r 3 a
a
3
3 4
3 2
APF
v 3 2
V
a3
a3
3 2
74%
A sites
c
B sites
A sites
a
a=2r
Each corner atoms is shared by 6 other unit lattices or each corner has 1/6
atom. Number of atoms in upper hexagonal plane 1 6 1
6
2
6
0.74 74%
Thanks to all